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MMsINC code: MMs01620221

Type: Neutral
Formula: C₁₆H₂₀N₆+2

SMILES:

[NH2+]=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)NC(=[NH2+])N

InChI:

InChI=1/C16H18N6/c1-2-22-13-6-4-3-5-11(13)12-9-10(7-8-14(12)22)20-16(19)21-15(17)18/h3-9H,2H2,1H3,(H6,17,18,19,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-81.566 kcal/mol

Physical Properties
Molecular Weight: 296.378 g/mol	logS: -4.47325	SlogP: -0.7288	Reactive groups: 0

Topological Properties
Globularity: 0.0595678	Sterimol/B1: 2.27329	Sterimol/B2: 2.85113	Sterimol/B3: 4.04408
Sterimol/B4: 8.35641	Sterimol/L: 15.4083

Surface and Volume Properties
Accessible surface: 550.705	Positive charged surface: 378.531	Negative charged surface: 160.6	Volume: 296.375
Hydrophobic surface: 318.694	Hydrophilic surface: 232.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01620223
ENAMINE-ZINC05524883